#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:48:10 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179129 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/91/4309158.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4309158
loop_
_publ_author_name
'Christer B. Aakeröy'
'Nate Schultheiss'
'John Desper'
_publ_section_title
;
Directed Supramolecular Assembly of Infinite 1-D M(II)-Containing Chains (M
= Cu, Co, Ni) Using Structurally Bifunctional Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4983
_journal_page_last               4991
_journal_paper_doi               10.1021/ic048405y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
;
(C5 H F6 O2)2 (C10 H10 N4 O)2 Cu (C H Cl3)2
;
_chemical_formula_sum            'C32 H24 Cl6 Cu F12 N8 O6'
_chemical_formula_weight         1120.83
_chemical_name_systematic
;
(F6-acac)2[3-(2-amino-4-methoxypyrimidin-6-yl)pyridine]2Cu(II) (CHCl3)2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.6980(10)
_cell_angle_beta                 105.8970(10)
_cell_angle_gamma                93.1160(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4149(6)
_cell_length_b                   12.1682(7)
_cell_length_c                   18.2488(10)
_cell_measurement_reflns_used    7247
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.85
_cell_measurement_theta_min      2.40
_cell_volume                     2120.6(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24652
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1118
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.594
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         12133
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0750P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                9791
_reflns_number_total             12133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048405ysi20041112_023350_1.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309158
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.9322(2) 0.46639(19) 0.31772(13) 0.0244(4) Uani 0.9734(12) 1 d PD A 1
H1A H 1.0329 0.4745 0.3355 0.029 Uiso 0.9734(12) 1 calc PR A 1
Cl1A Cl 0.86920(9) 0.32504(6) 0.25231(5) 0.0476(2) Uani 0.9734(12) 1 d PD A 1
Cl2A Cl 0.87659(6) 0.48928(6) 0.40220(3) 0.03140(15) Uani 0.9734(12) 1 d PD A 1
Cl3A Cl 0.88324(10) 0.56808(6) 0.26670(5) 0.03187(17) Uani 0.9734(12) 1 d PD A
1
C1B C 0.913(4) 0.423(3) 0.2958(15) 0.0244(4) Uani 0.0266(12) 1 d PD A 2
H1B H 0.9911 0.3919 0.2790 0.029 Uiso 0.0266(12) 1 calc PR A 2
Cl1B Cl 0.770(3) 0.3174(19) 0.2542(15) 0.0476(2) Uani 0.0266(12) 1 d PD A 2
Cl2B Cl 0.950(2) 0.457(2) 0.3982(11) 0.03140(15) Uani 0.0266(12) 1 d PD A 2
Cl3B Cl 0.869(5) 0.538(3) 0.257(2) 0.03187(17) Uani 0.0266(12) 1 d PD A 2
C2A C 0.1966(2) 0.5477(2) 0.17129(13) 0.0227(5) Uani 0.9491(12) 1 d PD B 1
H2A H 0.2696 0.5345 0.1452 0.027 Uiso 0.9491(12) 1 calc PR B 1
Cl4A Cl 0.24726(12) 0.67747(12) 0.25108(8) 0.0288(2) Uani 0.9491(12) 1 d PD B 1
Cl5A Cl 0.04947(6) 0.55664(6) 0.10087(4) 0.03529(17) Uani 0.9491(12) 1 d PD B 1
Cl6A Cl 0.17030(6) 0.43049(5) 0.20811(4) 0.02967(15) Uani 0.9491(12) 1 d PD B 1
C2B C 0.218(3) 0.561(2) 0.1603(16) 0.0227(5) Uani 0.0509(12) 1 d PD B 2
H2B H 0.2971 0.5390 0.1418 0.027 Uiso 0.0509(12) 1 calc PR B 2
Cl5B Cl 0.1016(12) 0.6126(12) 0.0907(7) 0.03529(17) Uani 0.0509(12) 1 d PD B 2
Cl6B Cl 0.1244(12) 0.4437(9) 0.1665(8) 0.02967(15) Uani 0.0509(12) 1 d PD B 2
Cl4B Cl 0.268(3) 0.669(3) 0.2541(17) 0.0288(2) Uani 0.0509(12) 1 d PD B 2
Cu1 Cu 0.5000 1.0000 0.5000 0.01118(8) Uani 1 2 d S . .
N11 N 0.53893(16) 0.84953(13) 0.43504(9) 0.0137(3) Uani 1 1 d . . .
C12 C 0.49155(18) 0.74729(15) 0.43947(11) 0.0132(3) Uani 1 1 d . . .
H12 H 0.4370 0.7464 0.4734 0.016 Uiso 1 1 calc R . .
C13 C 0.51878(18) 0.64286(15) 0.39658(11) 0.0133(3) Uani 1 1 d . . .
C14 C 0.60230(18) 0.64533(16) 0.34827(11) 0.0150(3) Uani 1 1 d . . .
H14 H 0.6260 0.5759 0.3196 0.018 Uiso 1 1 calc R . .
C15 C 0.64966(19) 0.75069(16) 0.34300(11) 0.0167(4) Uani 1 1 d . . .
H15 H 0.7050 0.7541 0.3098 0.020 Uiso 1 1 calc R . .
C16 C 0.61601(19) 0.85049(16) 0.38623(11) 0.0162(4) Uani 1 1 d . . .
H16 H 0.6479 0.9222 0.3817 0.019 Uiso 1 1 calc R . .
N21 N 0.36476(16) 0.31914(13) 0.40365(9) 0.0147(3) Uani 1 1 d . . .
C22 C 0.48041(18) 0.34160(15) 0.38697(11) 0.0140(3) Uani 1 1 d . . .
N23 N 0.53059(16) 0.44215(13) 0.38233(9) 0.0149(3) Uani 1 1 d . . .
C24 C 0.46135(18) 0.53123(15) 0.40094(11) 0.0130(3) Uani 1 1 d . . .
C25 C 0.34415(18) 0.51961(15) 0.42138(11) 0.0149(3) Uani 1 1 d . . .
H25 H 0.2971 0.5829 0.4354 0.018 Uiso 1 1 calc R . .
C26 C 0.29949(18) 0.40813(16) 0.41995(11) 0.0147(3) Uani 1 1 d . . .
O26 O 0.18214(13) 0.39341(12) 0.43578(9) 0.0196(3) Uani 1 1 d . . .
N27 N 0.55262(17) 0.25296(14) 0.37516(11) 0.0199(3) Uani 1 1 d . . .
H27A H 0.6295 0.2627 0.3649 0.024 Uiso 1 1 calc R . .
H27B H 0.5228 0.1855 0.3778 0.024 Uiso 1 1 calc R . .
C28 C 0.1341(2) 0.27887(17) 0.43390(14) 0.0235(4) Uani 1 1 d . . .
H28A H 0.1853 0.2641 0.4740 0.035 Uiso 1 1 d R . .
H28B H 0.1259 0.2334 0.3874 0.035 Uiso 1 1 d R . .
H28C H 0.0579 0.2835 0.4465 0.035 Uiso 1 1 d R . .
C31 C 0.0993(2) 0.84738(17) 0.45877(12) 0.0198(4) Uani 1 1 d . . .
F31 F -0.02235(12) 0.83847(12) 0.40752(8) 0.0307(3) Uani 1 1 d . . .
F32 F 0.09246(14) 0.90258(13) 0.53090(8) 0.0338(3) Uani 1 1 d . . .
F33 F 0.12233(14) 0.74026(11) 0.45874(10) 0.0342(3) Uani 1 1 d . . .
C32 C 0.21296(18) 0.90838(15) 0.43927(11) 0.0135(3) Uani 1 1 d . . .
O32 O 0.32291(13) 0.92518(11) 0.49379(8) 0.0146(3) Uani 1 1 d . . .
C33 C 0.18279(19) 0.93171(17) 0.36673(12) 0.0172(4) Uani 1 1 d . . .
H33 H 0.0929 0.9098 0.3323 0.021 Uiso 1 1 calc R . .
C34 C 0.27790(19) 0.98623(16) 0.34097(11) 0.0152(3) Uani 1 1 d . . .
O34 O 0.39615(13) 1.03003(11) 0.37860(8) 0.0166(3) Uani 1 1 d . . .
C35 C 0.2310(2) 0.99311(18) 0.25467(12) 0.0208(4) Uani 1 1 d . . .
F34 F 0.11392(14) 0.92807(13) 0.21047(8) 0.0339(3) Uani 1 1 d . . .
F35 F 0.32172(16) 0.95827(15) 0.21724(8) 0.0418(4) Uani 1 1 d . . .
F36 F 0.21722(18) 1.10048(12) 0.25329(9) 0.0417(4) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.0000 0.0000 0.01144(8) Uani 1 2 d S . .
N41 N 0.48778(16) 0.15262(13) 0.07300(9) 0.0138(3) Uani 1 1 d . . .
C42 C 0.53237(18) 0.25330(15) 0.06531(11) 0.0128(3) Uani 1 1 d . . .
H42 H 0.5722 0.2521 0.0241 0.015 Uiso 1 1 calc R . .
C43 C 0.52252(18) 0.35953(15) 0.11540(11) 0.0126(3) Uani 1 1 d . . .
C44 C 0.4657(2) 0.35893(16) 0.17602(11) 0.0165(4) Uani 1 1 d . . .
H44 H 0.4587 0.4296 0.2120 0.020 Uiso 1 1 calc R . .
C45 C 0.4192(2) 0.25509(16) 0.18373(12) 0.0195(4) Uani 1 1 d . . .
H45 H 0.3793 0.2537 0.2245 0.023 Uiso 1 1 calc R . .
C46 C 0.4319(2) 0.15372(16) 0.13140(11) 0.0172(4) Uani 1 1 d . . .
H46 H 0.4001 0.0825 0.1367 0.021 Uiso 1 1 calc R . .
N51 N 0.63663(15) 0.67892(13) 0.08587(9) 0.0141(3) Uani 1 1 d . . .
C52 C 0.54403(18) 0.65975(15) 0.12229(11) 0.0140(3) Uani 1 1 d . . .
N53 N 0.50684(16) 0.56011(13) 0.13369(9) 0.0143(3) Uani 1 1 d . . .
C54 C 0.56623(18) 0.46978(15) 0.10351(11) 0.0128(3) Uani 1 1 d . . .
C55 C 0.65991(18) 0.47836(15) 0.06381(11) 0.0141(3) Uani 1 1 d . . .
H55 H 0.7010 0.4143 0.0427 0.017 Uiso 1 1 calc R . .
C56 C 0.69036(17) 0.58812(16) 0.05675(11) 0.0137(3) Uani 1 1 d . . .
O56 O 0.77980(14) 0.59851(11) 0.01700(9) 0.0187(3) Uani 1 1 d . . .
C58 C 0.8249(2) 0.71349(17) 0.01834(13) 0.0226(4) Uani 1 1 d . . .
H58A H 0.8696 0.7504 0.0669 0.034 Uiso 1 1 d R . .
H58B H 0.7551 0.7470 -0.0042 0.034 Uiso 1 1 d R . .
H58C H 0.8838 0.7058 -0.0091 0.034 Uiso 1 1 d R . .
N57 N 0.48137(17) 0.75108(14) 0.14680(11) 0.0202(3) Uani 1 1 d . . .
H57A H 0.4182 0.7439 0.1695 0.024 Uiso 1 1 calc R . .
H57B H 0.5038 0.8176 0.1401 0.024 Uiso 1 1 calc R . .
C61 C 0.7823(2) -0.01138(19) 0.23733(13) 0.0250(4) Uani 1 1 d . . .
F61 F 0.68881(17) 0.00794(19) 0.27452(9) 0.0574(5) Uani 1 1 d . . .
F62 F 0.81192(18) -0.11713(13) 0.23564(9) 0.0484(5) Uani 1 1 d . . .
F63 F 0.89397(15) 0.06083(12) 0.28298(8) 0.0347(3) Uani 1 1 d . . .
C62 C 0.73041(19) -0.00061(16) 0.15217(11) 0.0158(4) Uani 1 1 d . . .
O62 O 0.61094(13) -0.04260(11) 0.11619(8) 0.0154(3) Uani 1 1 d . . .
C63 C 0.82358(19) 0.05523(17) 0.12588(12) 0.0182(4) Uani 1 1 d . . .
H63 H 0.9139 0.0776 0.1597 0.022 Uiso 1 1 calc R . .
C64 C 0.79042(19) 0.07912(15) 0.05353(11) 0.0144(3) Uani 1 1 d . . .
O64 O 0.67929(13) 0.06015(11) -0.00091(8) 0.0151(3) Uani 1 1 d . . .
C65 C 0.9014(2) 0.14405(17) 0.03433(12) 0.0187(4) Uani 1 1 d . . .
F64 F 1.02298(12) 0.15899(12) 0.08734(8) 0.0292(3) Uani 1 1 d . . .
F65 F 0.87186(14) 0.24871(11) 0.03214(9) 0.0327(3) Uani 1 1 d . . .
F66 F 0.91306(14) 0.08864(12) -0.03670(8) 0.0301(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2A C1A Cl3A 111.50(12) . . ?
Cl2A C1A Cl1A 110.52(13) . . ?
Cl3A C1A Cl1A 109.74(12) . . ?
Cl2A C1A H1A 108.3 . . ?
Cl3A C1A H1A 108.3 . . ?
Cl1A C1A H1A 108.3 . . ?
Cl2B C1B Cl3B 115(2) . . ?
Cl2B C1B Cl1B 106.6(17) . . ?
Cl3B C1B Cl1B 105.6(18) . . ?
Cl2B C1B H1B 109.8 . . ?
Cl3B C1B H1B 109.8 . . ?
Cl1B C1B H1B 109.8 . . ?
Cl5A C2A Cl6A 109.84(13) . . ?
Cl5A C2A Cl4A 110.43(13) . . ?
Cl6A C2A Cl4A 109.89(13) . . ?
Cl5A C2A H2A 108.9 . . ?
Cl6A C2A H2A 108.9 . . ?
Cl4A C2A H2A 108.9 . . ?
Cl6B C2B Cl5B 103.8(13) . . ?
Cl6B C2B Cl4B 109.2(18) . . ?
Cl5B C2B Cl4B 108.9(17) . . ?
Cl6B C2B H2B 111.5 . . ?
Cl5B C2B H2B 111.5 . . ?
Cl4B C2B H2B 111.5 . . ?
O32 Cu1 O32 179.997(2) 2_676 . ?
O32 Cu1 N11 89.36(6) 2_676 . ?
O32 Cu1 N11 90.64(6) . . ?
O32 Cu1 N11 90.64(6) 2_676 2_676 ?
O32 Cu1 N11 89.36(6) . 2_676 ?
N11 Cu1 N11 179.998(1) . 2_676 ?
O32 Cu1 O34 92.62(5) 2_676 . ?
O32 Cu1 O34 87.38(5) . . ?
N11 Cu1 O34 86.12(6) . . ?
N11 Cu1 O34 93.88(5) 2_676 . ?
O32 Cu1 O34 87.38(5) 2_676 2_676 ?
O32 Cu1 O34 92.61(5) . 2_676 ?
N11 Cu1 O34 93.88(5) . 2_676 ?
N11 Cu1 O34 86.12(5) 2_676 2_676 ?
O34 Cu1 O34 180.0 . 2_676 ?
C12 N11 C16 118.41(16) . . ?
C12 N11 Cu1 121.78(12) . . ?
C16 N11 Cu1 119.81(12) . . ?
N11 C12 C13 122.91(16) . . ?
N11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 118.06(16) . . ?
C12 C13 C24 121.53(16) . . ?
C14 C13 C24 120.41(16) . . ?
C15 C14 C13 118.92(17) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 119.56(17) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N11 C16 C15 122.09(17) . . ?
N11 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C26 N21 C22 115.29(15) . . ?
N23 C22 N27 117.44(16) . . ?
N23 C22 N21 126.69(17) . . ?
N27 C22 N21 115.86(16) . . ?
C22 N23 C24 115.71(15) . . ?
N23 C24 C25 122.75(16) . . ?
N23 C24 C13 115.32(16) . . ?
C25 C24 C13 121.93(16) . . ?
C24 C25 C26 115.43(17) . . ?
C24 C25 H25 122.3 . . ?
C26 C25 H25 122.3 . . ?
N21 C26 O26 119.43(16) . . ?
N21 C26 C25 124.00(17) . . ?
O26 C26 C25 116.57(16) . . ?
C26 O26 C28 117.28(15) . . ?
C22 N27 H27A 120.0 . . ?
C22 N27 H27B 120.0 . . ?
H27A N27 H27B 120.0 . . ?
O26 C28 H28A 107.8 . . ?
O26 C28 H28B 107.8 . . ?
H28A C28 H28B 118.1 . . ?
O26 C28 H28C 106.5 . . ?
H28A C28 H28C 101.4 . . ?
H28B C28 H28C 114.4 . . ?
F32 C31 F31 107.08(17) . . ?
F32 C31 F33 107.30(17) . . ?
F31 C31 F33 106.92(16) . . ?
F32 C31 C32 110.91(16) . . ?
F31 C31 C32 114.04(17) . . ?
F33 C31 C32 110.28(16) . . ?
O32 C32 C33 130.67(17) . . ?
O32 C32 C31 111.33(16) . . ?
C33 C32 C31 117.94(17) . . ?
C32 O32 Cu1 128.47(12) . . ?
C32 C33 C34 123.80(17) . . ?
C32 C33 H33 118.1 . . ?
C34 C33 H33 118.1 . . ?
O34 C34 C33 128.65(18) . . ?
O34 C34 C35 114.53(16) . . ?
C33 C34 C35 116.82(17) . . ?
C34 O34 Cu1 120.23(12) . . ?
F36 C35 F34 107.04(18) . . ?
F36 C35 F35 107.22(17) . . ?
F34 C35 F35 106.72(17) . . ?
F36 C35 C34 111.36(17) . . ?
F34 C35 C34 113.85(16) . . ?
F35 C35 C34 110.32(17) . . ?
O64 Cu2 O64 180.0 . 2_655 ?
O64 Cu2 N41 89.69(6) . 2_655 ?
O64 Cu2 N41 90.31(6) 2_655 2_655 ?
O64 Cu2 N41 90.31(6) . . ?
O64 Cu2 N41 89.69(6) 2_655 . ?
N41 Cu2 N41 180.0 2_655 . ?
O64 Cu2 O62 93.10(5) . 2_655 ?
O64 Cu2 O62 86.91(5) 2_655 2_655 ?
N41 Cu2 O62 85.47(5) 2_655 2_655 ?
N41 Cu2 O62 94.53(5) . 2_655 ?
O64 Cu2 O62 86.91(5) . . ?
O64 Cu2 O62 93.09(5) 2_655 . ?
N41 Cu2 O62 94.53(5) 2_655 . ?
N41 Cu2 O62 85.47(5) . . ?
O62 Cu2 O62 179.998(1) 2_655 . ?
C42 N41 C46 119.02(16) . . ?
C42 N41 Cu2 122.47(12) . . ?
C46 N41 Cu2 118.51(12) . . ?
N41 C42 C43 122.57(16) . . ?
N41 C42 H42 118.7 . . ?
C43 C42 H42 118.7 . . ?
C44 C43 C42 117.58(16) . . ?
C44 C43 C54 120.62(16) . . ?
C42 C43 C54 121.77(16) . . ?
C45 C44 C43 119.81(17) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 119.03(17) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
N41 C46 C45 121.98(17) . . ?
N41 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C56 N51 C52 115.35(15) . . ?
N53 C52 N57 118.07(16) . . ?
N53 C52 N51 126.63(17) . . ?
N57 C52 N51 115.26(16) . . ?
C52 N53 C54 115.66(15) . . ?
N53 C54 C55 122.87(16) . . ?
N53 C54 C43 115.11(15) . . ?
C55 C54 C43 122.02(16) . . ?
C54 C55 C56 115.45(16) . . ?
C54 C55 H55 122.3 . . ?
C56 C55 H55 122.3 . . ?
N51 C56 O56 119.29(16) . . ?
N51 C56 C55 124.00(16) . . ?
O56 C56 C55 116.71(16) . . ?
C56 O56 C58 117.00(15) . . ?
O56 C58 H58A 107.2 . . ?
O56 C58 H58B 111.3 . . ?
H58A C58 H58B 115.2 . . ?
O56 C58 H58C 105.9 . . ?
H58A C58 H58C 106.3 . . ?
H58B C58 H58C 110.4 . . ?
C52 N57 H57A 120.0 . . ?
C52 N57 H57B 120.0 . . ?
H57A N57 H57B 120.0 . . ?
F61 C61 F62 107.19(19) . . ?
F61 C61 F63 107.65(19) . . ?
F62 C61 F63 106.11(18) . . ?
F61 C61 C62 110.66(18) . . ?
F62 C61 C62 111.08(18) . . ?
F63 C61 C62 113.82(16) . . ?
O62 C62 C63 128.91(18) . . ?
O62 C62 C61 114.70(16) . . ?
C63 C62 C61 116.38(17) . . ?
C62 O62 Cu2 119.80(12) . . ?
C64 C63 C62 123.52(18) . . ?
C64 C63 H63 118.2 . . ?
C62 C63 H63 118.2 . . ?
O64 C64 C63 130.73(17) . . ?
O64 C64 C65 111.61(16) . . ?
C63 C64 C65 117.60(17) . . ?
C64 O64 Cu2 128.29(12) . . ?
F66 C65 F64 107.03(16) . . ?
F66 C65 F65 107.44(17) . . ?
F64 C65 F65 106.88(16) . . ?
F66 C65 C64 111.06(16) . . ?
F64 C65 C64 113.85(16) . . ?
F65 C65 C64 110.27(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A Cl2A 1.750(2) . ?
C1A Cl3A 1.758(2) . ?
C1A Cl1A 1.775(2) . ?
C1A H1A 1.0000 . ?
C1B Cl2B 1.728(17) . ?
C1B Cl3B 1.759(17) . ?
C1B Cl1B 1.766(18) . ?
C1B H1B 1.0000 . ?
C2A Cl5A 1.740(2) . ?
C2A Cl6A 1.771(2) . ?
C2A Cl4A 1.771(2) . ?
C2A H2A 1.0000 . ?
C2B Cl6B 1.735(17) . ?
C2B Cl5B 1.769(17) . ?
C2B Cl4B 1.770(17) . ?
C2B H2B 1.0000 . ?
Cu1 O32 1.9725(12) 2_676 ?
Cu1 O32 1.9725(12) . ?
Cu1 N11 2.0227(16) . ?
Cu1 N11 2.0227(16) 2_676 ?
Cu1 O34 2.3195(14) . ?
Cu1 O34 2.3196(14) 2_676 ?
N11 C12 1.344(2) . ?
N11 C16 1.354(2) . ?
C12 C13 1.389(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(2) . ?
C13 C24 1.485(2) . ?
C14 C15 1.386(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N21 C26 1.319(2) . ?
N21 C22 1.352(2) . ?
C22 N23 1.337(2) . ?
C22 N27 1.351(2) . ?
N23 C24 1.353(2) . ?
C24 C25 1.381(2) . ?
C25 C26 1.401(2) . ?
C25 H25 0.9500 . ?
C26 O26 1.344(2) . ?
O26 C28 1.443(2) . ?
N27 H27A 0.8800 . ?
N27 H27B 0.8800 . ?
C28 H28A 0.8484 . ?
C28 H28B 0.8571 . ?
C28 H28C 0.8853 . ?
C31 F32 1.329(2) . ?
C31 F31 1.332(2) . ?
C31 F33 1.338(2) . ?
C31 C32 1.535(2) . ?
C32 O32 1.258(2) . ?
C32 C33 1.385(3) . ?
C33 C34 1.412(3) . ?
C33 H33 0.9500 . ?
C34 O34 1.241(2) . ?
C34 C35 1.543(3) . ?
C35 F36 1.328(2) . ?
C35 F34 1.332(2) . ?
C35 F35 1.334(3) . ?
Cu2 O64 1.9742(13) . ?
Cu2 O64 1.9743(13) 2_655 ?
Cu2 N41 2.0048(15) 2_655 ?
Cu2 N41 2.0049(15) . ?
Cu2 O62 2.3274(13) 2_655 ?
Cu2 O62 2.3275(13) . ?
N41 C42 1.343(2) . ?
N41 C46 1.345(2) . ?
C42 C43 1.394(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(2) . ?
C43 C54 1.483(2) . ?
C44 C45 1.385(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
N51 C56 1.315(2) . ?
N51 C52 1.355(2) . ?
C52 N53 1.339(2) . ?
C52 N57 1.353(2) . ?
N53 C54 1.352(2) . ?
C54 C55 1.380(2) . ?
C55 C56 1.404(2) . ?
C55 H55 0.9500 . ?
C56 O56 1.348(2) . ?
O56 C58 1.443(2) . ?
C58 H58A 0.8599 . ?
C58 H58B 0.9067 . ?
C58 H58C 0.8868 . ?
N57 H57A 0.8800 . ?
N57 H57B 0.8800 . ?
C61 F61 1.328(3) . ?
C61 F62 1.334(3) . ?
C61 F63 1.335(2) . ?
C61 C62 1.544(3) . ?
C62 O62 1.242(2) . ?
C62 C63 1.412(3) . ?
C63 C64 1.384(3) . ?
C63 H63 0.9500 . ?
C64 O64 1.264(2) . ?
C64 C65 1.535(2) . ?
C65 F66 1.331(2) . ?
C65 F64 1.334(2) . ?
C65 F65 1.335(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N27 H27B O34 0.88 2.25 3.112(2) 165.5 1_545
N57 H57B O62 0.88 2.19 3.040(2) 162.7 1_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O32 Cu1 N11 C12 147.80(14) 2_676 . . . ?
O32 Cu1 N11 C12 -32.20(14) . . . . ?
N11 Cu1 N11 C12 77(15) 2_676 . . . ?
O34 Cu1 N11 C12 -119.54(14) . . . . ?
O34 Cu1 N11 C12 60.46(14) 2_676 . . . ?
O32 Cu1 N11 C16 -31.39(14) 2_676 . . . ?
O32 Cu1 N11 C16 148.62(14) . . . . ?
N11 Cu1 N11 C16 -102(15) 2_676 . . . ?
O34 Cu1 N11 C16 61.28(14) . . . . ?
O34 Cu1 N11 C16 -118.72(14) 2_676 . . . ?
C16 N11 C12 C13 0.4(3) . . . . ?
Cu1 N11 C12 C13 -178.83(13) . . . . ?
N11 C12 C13 C14 1.7(3) . . . . ?
N11 C12 C13 C24 -178.08(16) . . . . ?
C12 C13 C14 C15 -2.4(3) . . . . ?
C24 C13 C14 C15 177.36(17) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C12 N11 C16 C15 -1.7(3) . . . . ?
Cu1 N11 C16 C15 177.54(15) . . . . ?
C14 C15 C16 N11 0.9(3) . . . . ?
C26 N21 C22 N23 -2.9(3) . . . . ?
C26 N21 C22 N27 175.95(17) . . . . ?
N27 C22 N23 C24 -174.76(17) . . . . ?
N21 C22 N23 C24 4.1(3) . . . . ?
C22 N23 C24 C25 -1.7(3) . . . . ?
C22 N23 C24 C13 179.28(16) . . . . ?
C12 C13 C24 N23 -156.54(17) . . . . ?
C14 C13 C24 N23 23.7(2) . . . . ?
C12 C13 C24 C25 24.5(3) . . . . ?
C14 C13 C24 C25 -155.28(18) . . . . ?
N23 C24 C25 C26 -1.3(3) . . . . ?
C13 C24 C25 C26 177.61(16) . . . . ?
C22 N21 C26 O26 178.75(16) . . . . ?
C22 N21 C26 C25 -0.7(3) . . . . ?
C24 C25 C26 N21 2.6(3) . . . . ?
C24 C25 C26 O26 -176.83(16) . . . . ?
N21 C26 O26 C28 0.0(3) . . . . ?
C25 C26 O26 C28 179.49(17) . . . . ?
F32 C31 C32 O32 52.1(2) . . . . ?
F31 C31 C32 O32 173.08(16) . . . . ?
F33 C31 C32 O32 -66.6(2) . . . . ?
F32 C31 C32 C33 -130.29(19) . . . . ?
F31 C31 C32 C33 -9.3(3) . . . . ?
F33 C31 C32 C33 111.0(2) . . . . ?
C33 C32 O32 Cu1 3.1(3) . . . . ?
C31 C32 O32 Cu1 -179.71(12) . . . . ?
O32 Cu1 O32 C32 127(14) 2_676 . . . ?
N11 Cu1 O32 C32 -84.88(16) . . . . ?
N11 Cu1 O32 C32 95.12(16) 2_676 . . . ?
O34 Cu1 O32 C32 1.21(15) . . . . ?
O34 Cu1 O32 C32 -178.79(15) 2_676 . . . ?
O32 C32 C33 C34 -2.3(3) . . . . ?
C31 C32 C33 C34 -179.34(18) . . . . ?
C32 C33 C34 O34 -6.6(3) . . . . ?
C32 C33 C34 C35 173.28(18) . . . . ?
C33 C34 O34 Cu1 11.2(3) . . . . ?
C35 C34 O34 Cu1 -168.62(12) . . . . ?
O32 Cu1 O34 C34 172.30(14) 2_676 . . . ?
O32 Cu1 O34 C34 -7.71(14) . . . . ?
N11 Cu1 O34 C34 83.11(14) . . . . ?
N11 Cu1 O34 C34 -96.89(14) 2_676 . . . ?
O34 Cu1 O34 C34 -35(31) 2_676 . . . ?
O34 C34 C35 F36 -70.6(2) . . . . ?
C33 C34 C35 F36 109.5(2) . . . . ?
O34 C34 C35 F34 168.31(17) . . . . ?
C33 C34 C35 F34 -11.6(3) . . . . ?
O34 C34 C35 F35 48.4(2) . . . . ?
C33 C34 C35 F35 -131.51(19) . . . . ?
O64 Cu2 N41 C42 39.00(15) . . . . ?
O64 Cu2 N41 C42 -141.00(15) 2_655 . . . ?
N41 Cu2 N41 C42 174(6) 2_655 . . . ?
O62 Cu2 N41 C42 -54.13(15) 2_655 . . . ?
O62 Cu2 N41 C42 125.87(15) . . . . ?
O64 Cu2 N41 C46 -141.49(15) . . . . ?
O64 Cu2 N41 C46 38.50(15) 2_655 . . . ?
N41 Cu2 N41 C46 -7(6) 2_655 . . . ?
O62 Cu2 N41 C46 125.38(14) 2_655 . . . ?
O62 Cu2 N41 C46 -54.62(14) . . . . ?
C46 N41 C42 C43 -0.3(3) . . . . ?
Cu2 N41 C42 C43 179.21(13) . . . . ?
N41 C42 C43 C44 1.0(3) . . . . ?
N41 C42 C43 C54 -176.96(17) . . . . ?
C42 C43 C44 C45 -1.2(3) . . . . ?
C54 C43 C44 C45 176.76(18) . . . . ?
C43 C44 C45 C46 0.8(3) . . . . ?
C42 N41 C46 C45 -0.2(3) . . . . ?
Cu2 N41 C46 C45 -179.69(15) . . . . ?
C44 C45 C46 N41 -0.1(3) . . . . ?
C56 N51 C52 N53 2.6(3) . . . . ?
C56 N51 C52 N57 -175.16(17) . . . . ?
N57 C52 N53 C54 175.87(17) . . . . ?
N51 C52 N53 C54 -1.9(3) . . . . ?
C52 N53 C54 C55 0.4(3) . . . . ?
C52 N53 C54 C43 -179.06(16) . . . . ?
C44 C43 C54 N53 -22.1(2) . . . . ?
C42 C43 C54 N53 155.71(17) . . . . ?
C44 C43 C54 C55 158.41(18) . . . . ?
C42 C43 C54 C55 -23.7(3) . . . . ?
N53 C54 C55 C56 0.1(3) . . . . ?
C43 C54 C55 C56 179.54(16) . . . . ?
C52 N51 C56 O56 177.62(16) . . . . ?
C52 N51 C56 C55 -1.9(3) . . . . ?
C54 C55 C56 N51 0.7(3) . . . . ?
C54 C55 C56 O56 -178.86(16) . . . . ?
N51 C56 O56 C58 8.2(3) . . . . ?
C55 C56 O56 C58 -172.18(17) . . . . ?
F61 C61 C62 O62 -40.3(3) . . . . ?
F62 C61 C62 O62 78.7(2) . . . . ?
F63 C61 C62 O62 -161.66(18) . . . . ?
F61 C61 C62 C63 139.5(2) . . . . ?
F62 C61 C62 C63 -101.5(2) . . . . ?
F63 C61 C62 C63 18.1(3) . . . . ?
C63 C62 O62 Cu2 -13.4(3) . . . . ?
C61 C62 O62 Cu2 166.36(13) . . . . ?
O64 Cu2 O62 C62 13.98(14) . . . . ?
O64 Cu2 O62 C62 -166.01(14) 2_655 . . . ?
N41 Cu2 O62 C62 103.43(14) 2_655 . . . ?
N41 Cu2 O62 C62 -76.57(14) . . . . ?
O62 Cu2 O62 C62 -135(5) 2_655 . . . ?
O62 C62 C63 C64 4.5(3) . . . . ?
C61 C62 C63 C64 -175.23(19) . . . . ?
C62 C63 C64 O64 1.0(3) . . . . ?
C62 C63 C64 C65 177.96(18) . . . . ?
C63 C64 O64 Cu2 6.4(3) . . . . ?
C65 C64 O64 Cu2 -170.75(11) . . . . ?
O64 Cu2 O64 C64 56.4(9) 2_655 . . . ?
N41 Cu2 O64 C64 -105.40(16) 2_655 . . . ?
N41 Cu2 O64 C64 74.60(16) . . . . ?
O62 Cu2 O64 C64 169.15(15) 2_655 . . . ?
O62 Cu2 O64 C64 -10.85(15) . . . . ?
O64 C64 C65 F66 -54.6(2) . . . . ?
C63 C64 C65 F66 127.84(19) . . . . ?
O64 C64 C65 F64 -175.53(16) . . . . ?
C63 C64 C65 F64 6.9(3) . . . . ?
O64 C64 C65 F65 64.4(2) . . . . ?
C63 C64 C65 F65 -113.2(2) . . . . ?
